Author:

Alexei A. Stuchebrukhov(UC Davis)

Cytochrome c oxidase (CcO) is a redox-driven proton pump, an energy
converting molecular machine, which reduces atmospheric oxygen to
water and
couples the oxygen reduction reaction to the creation of a
membrane proton
gradient. The proton gradient subsequently drives the synthesis
of ATP. The
structure of the enzyme has been solved; however, the molecular
mechanism of
proton pumping is still poorly understood. The correlated
electron and
proton transport plays a crucial role in the function of the
enzyme. Our
computer simulations -- combined ab initio and classical, MD and MC-
indicate a possible mechanism of CcO. We find that one of the His
ligands of
the catalytic site, and certain chains of water molecules inside
of the
enzyme play a crucial role. In this presentation, computational and
experimental studies directed toward understanding the mechanism of
cytochrome c oxidase will be discussed.
D.M. Popovic and A.A. Stuchebrukhov, Proton pumping mechanism and
catalytic
cycle of cytochrome c oxidase: Coulomb pump model with kinetic
gating, FEBS
Lett. 2004.

*NSF Che-0137652, NIH GM4052

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2006.MAR.A26.12